(2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 842713
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@H]1OCCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C([C@@H]1CCCO1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c1-13-17-11-14(12-23-21(25)19-3-2-10-26-19)4-9-18(17)24-20(13)15-5-7-16(22)8-6-15/h4-9,11,19,24H,2-3,10,12H2,1H3,(H,23,25)/t19-/m0/s1
• InChIKey: ZYKJZZDKXVUIGT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}oxolane-2-carboxamide
• 别名: (2S)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}tetrahydrofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 54.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.2979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.683605
• LogD (pH = 7.4): 3.6836047
• Log P: 3.683605
• 摩尔折射率: 99.0727 cm^3
• 极化性: 40.10659 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4